GENERAL INFO

Title: 000157929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 2 O 14 P 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2614.89772247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4785 -3.7821 5.1170 10.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.7399 -169.9722 -215.0661 -2.5454 16.6927 -8.3436

JOB |

Energies

Energy Value Units
SCF Done: -2614.89772458 Eh
Zero-point correction 0.335748 Eh
Thermal correction to Energy 0.368898 Eh
Thermal correction to Enthalpy 0.369842 Eh
Thermal correction to Gibbs Free Energy 0.270357 Eh
Sum of electronic and zero-point Energies -2614.561977 Eh
Sum of electronic and thermal Energies -2614.528827 Eh
Sum of electronic and thermal Enthalpies -2614.527883 Eh
Sum of electronic and thermal Free Energies -2614.627367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6976 7.9033 2.2434 10.5996

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1770 -177.2857 -210.9922 -17.2305 -11.9307 -12.4647

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